6-ethyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 553820
• 分子式: C19H20FN7
• 平均质量: 365.4074032
• 单一同位素质量: 365.1764219
• SMILES: c12c(nc(nc1N(Cc1c(n[nH]c1)c1ccc(cc1)F)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2c[nH]nc2c2ccc(cc2)F)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H20FN7/c1-4-16-23-18(15-10-22-27(3)19(15)24-16)26(2)11-13-9-21-25-17(13)12-5-7-14(20)8-6-12/h5-10H,4,11H2,1-3H3,(H,21,25)
• InChIKey: QJUUFHRYDSQBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.497244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9422693
• LogD (pH = 7.4): 4.046903
• Log P: 4.0484157
• 摩尔折射率: 115.18 cm^3
• 极化性: 39.3705 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5